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Title: Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
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Keywords: Physical chemistry
Issue Date: 2011
Citation: T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar, Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods, Physical Review B - Condensed Matter and Materials Physics, 84, 11, 2011, 115114
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
Abstract: The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g., plane waves versus atomic orbitals).
Description: PUBLISHED
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Access: OpenAccess
Appears in Collections:Physics (Scholarly Publications)

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